5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C18H13BrFN5O2 — CID 56650959

IUPAC5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(Br)cc2F)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C18H13BrFN5O2/c1-9-8-21-17(23-13-4-2-10(19)6-12(13)20)25-16(9)22-11-3-5-15-14(7-11)24-18(26)27-15/h2-8H,1H3,(H,24,26)(H2,21,22,23,25)
InChIKeyHRWLPOMEBUHZLR-UHFFFAOYSA-N
MW430.24 g/mol
LogP4.61
Rot. Bonds4

About 5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 56650959) has the molecular formula C18H13BrFN5O2 and a molecular weight of 430.24 g/mol. Its IUPAC name is 5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID56650959
Molecular FormulaC18H13BrFN5O2
Molecular Weight430.24 g/mol
Exact Mass429.02
IUPAC Name5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(Br)cc2F)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C18H13BrFN5O2/c1-9-8-21-17(23-13-4-2-10(19)6-12(13)20)25-16(9)22-11-3-5-15-14(7-11)24-18(26)27-15/h2-8H,1H3,(H,24,26)(H2,21,22,23,25)
InChIKeyHRWLPOMEBUHZLR-UHFFFAOYSA-N
XLogP4.61
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 56650959) is 5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(Br)cc2F)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is HRWLPOMEBUHZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN5O2/c1-9-8-21-17(23-13-4-2-10(19)6-12(13)20)25-16(9)22-11-3-5-15-14(7-11)24-18(26)27-15/h2-8H,1H3,(H,24,26)(H2,21,22,23,25).
What are the key properties of 5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 430.24 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-bromo-2-fluoroanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 56650959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).